REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ilk_1_A DATA FIRST_RESID 6 DATA SEQUENCE TQSENScTHF PGNLPNMLRD LRDAFSRVKT FFQMKDQLDN LLLKESLLED DATA SEQUENCE FKGYLGcQAL SEMIQFYLEE VMPQAENQDP DIKAHVNSLG ENLKTLRLRL DATA SEQUENCE RRcHRFLPcE NKSKAVEQVK NAFNKLQEKG IYKAMSEFDI FINYIEAYMT DATA SEQUENCE MKIRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.685 174.700 -0.025 0.000 1.109 6 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 6 T CB 0.000 nan 68.868 nan 0.000 0.612 7 Q N 2.168 121.952 119.800 -0.027 0.000 2.962 7 Q HA 0.435 4.774 4.340 -0.001 0.000 0.251 7 Q C 1.712 177.689 176.000 -0.038 0.000 1.380 7 Q CA 0.828 56.617 55.803 -0.023 0.000 0.926 7 Q CB -0.889 27.838 28.738 -0.017 0.000 1.704 7 Q HN 1.202 nan 8.270 nan 0.000 0.563 8 S N 2.075 117.751 115.700 -0.039 0.000 3.827 8 S HA -0.419 4.051 4.470 -0.001 0.000 0.538 8 S C 1.011 175.526 174.600 -0.142 0.000 0.916 8 S CA 2.465 60.630 58.200 -0.058 0.000 3.392 8 S CB -1.291 nan 63.200 nan 0.000 2.356 8 S HN 0.923 nan 8.310 nan 0.000 0.507 9 E N 0.611 120.710 120.200 -0.169 0.000 1.435 9 E HA 0.000 4.350 4.350 -0.001 0.000 0.170 9 E C 1.571 177.675 176.600 -0.828 0.000 1.045 9 E CA 1.812 57.921 56.400 -0.485 0.000 0.473 9 E CB -2.779 26.840 29.700 -0.135 0.000 1.041 9 E HN 2.311 nan 8.360 nan 0.000 0.256 10 N N -0.188 118.070 118.700 -0.737 0.000 1.762 10 N HA -0.289 4.450 4.740 -0.001 0.000 0.132 10 N C 1.431 176.752 175.510 -0.315 0.000 0.550 10 N CA 3.030 55.784 53.050 -0.493 0.000 0.810 10 N CB -0.835 37.310 38.487 -0.571 0.000 0.777 10 N HN 2.269 nan 8.380 nan 0.000 1.302 11 S N -3.222 112.315 115.700 -0.271 0.000 3.977 11 S HA 0.035 4.504 4.470 -0.001 0.000 0.664 11 S C -1.043 173.505 174.600 -0.086 0.000 0.597 11 S CA 0.166 58.313 58.200 -0.088 0.000 1.368 11 S CB -1.791 61.368 63.200 -0.069 0.000 0.751 11 S HN 1.285 nan 8.310 nan 0.000 0.878 12 c N 3.583 122.145 118.600 -0.063 0.000 2.498 12 c HA 0.808 5.377 4.570 -0.001 0.000 0.316 12 c C 0.890 175.007 174.090 0.045 0.000 1.209 12 c CA -0.213 56.078 56.329 -0.062 0.000 1.518 12 c CB 1.144 43.501 42.510 -0.255 0.000 2.147 12 c HN 0.888 nan 8.230 nan 0.000 0.483 13 T N -0.579 114.011 114.554 0.060 0.000 2.882 13 T HA 0.337 4.687 4.350 -0.001 0.000 0.287 13 T C 0.484 175.266 174.700 0.138 0.000 1.014 13 T CA 0.052 62.177 62.100 0.042 0.000 1.049 13 T CB 0.208 69.105 68.868 0.049 0.000 1.001 13 T HN 0.869 nan 8.240 nan 0.000 0.525 14 H N -0.825 118.289 119.070 0.073 0.000 2.741 14 H HA -0.177 4.378 4.556 -0.001 0.000 0.305 14 H C -0.700 174.688 175.328 0.100 0.000 1.169 14 H CA 0.925 57.009 56.048 0.061 0.000 1.144 14 H CB -1.612 28.176 29.762 0.042 0.000 1.397 14 H HN 0.677 nan 8.280 nan 0.000 0.409 15 F N 1.800 121.744 119.950 -0.010 0.000 2.551 15 F HA 0.428 4.954 4.527 -0.001 0.000 0.316 15 F C -1.833 173.907 175.800 -0.100 0.000 1.089 15 F CA -2.001 55.963 58.000 -0.061 0.000 0.915 15 F CB 1.487 40.441 39.000 -0.076 0.000 1.186 15 F HN -0.252 nan 8.300 nan 0.000 0.456 16 P HA 0.198 nan 4.420 nan 0.000 0.256 16 P C 1.089 178.108 177.300 -0.468 0.000 1.384 16 P CA 0.332 62.667 63.100 -1.274 0.000 0.879 16 P CB 0.157 31.194 31.700 -1.106 0.000 1.403 17 G N 2.406 111.073 108.800 -0.222 0.000 2.462 17 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 17 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 17 G C 1.197 176.073 174.900 -0.040 0.000 1.121 17 G CA 0.801 45.848 45.100 -0.088 0.000 0.758 17 G HN 0.600 nan 8.290 nan 0.000 0.559 18 N N -0.319 118.374 118.700 -0.011 0.000 2.383 18 N HA 0.217 4.956 4.740 -0.001 0.000 0.192 18 N C 1.809 177.317 175.510 -0.004 0.000 1.141 18 N CA -0.176 52.882 53.050 0.013 0.000 0.851 18 N CB -0.102 38.414 38.487 0.048 0.000 0.976 18 N HN 0.292 nan 8.380 nan 0.000 0.465 19 L N 0.096 121.292 121.223 -0.046 0.000 2.027 19 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 19 L C -0.429 176.442 176.870 0.001 0.000 1.074 19 L CA 1.286 56.114 54.840 -0.020 0.000 0.745 19 L CB -1.396 40.635 42.059 -0.047 0.000 0.898 19 L HN 0.210 nan 8.230 nan 0.000 0.433 20 P HA -0.157 nan 4.420 nan 0.000 0.216 20 P C 1.078 178.382 177.300 0.006 0.000 1.150 20 P CA 1.413 64.514 63.100 0.003 0.000 0.837 20 P CB -0.059 31.639 31.700 -0.003 0.000 0.786 21 N N -0.810 117.891 118.700 0.003 0.000 2.120 21 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 21 N C 1.683 177.197 175.510 0.008 0.000 1.024 21 N CA 1.488 54.539 53.050 0.002 0.000 0.852 21 N CB -0.620 37.865 38.487 -0.005 0.000 1.003 21 N HN -0.003 nan 8.380 nan 0.000 0.424 22 M N -0.361 119.247 119.600 0.014 0.000 2.117 22 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 22 M C 1.927 178.240 176.300 0.021 0.000 1.065 22 M CA 1.176 56.488 55.300 0.021 0.000 1.114 22 M CB -0.288 32.332 32.600 0.033 0.000 1.361 22 M HN 0.226 nan 8.290 nan 0.000 0.408 23 L N -0.625 120.611 121.223 0.022 0.000 2.093 23 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 23 L C 2.667 179.549 176.870 0.021 0.000 1.085 23 L CA 1.132 55.985 54.840 0.021 0.000 0.755 23 L CB -0.476 41.596 42.059 0.021 0.000 0.904 23 L HN 0.258 nan 8.230 nan 0.000 0.435 24 R N -0.117 120.394 120.500 0.018 0.000 2.081 24 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 24 R C 1.883 178.196 176.300 0.020 0.000 1.131 24 R CA 1.567 57.678 56.100 0.019 0.000 0.960 24 R CB -0.393 29.914 30.300 0.012 0.000 0.856 24 R HN 0.341 nan 8.270 nan 0.000 0.436 25 D N 0.820 121.230 120.400 0.016 0.000 2.123 25 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 25 D C 1.822 178.137 176.300 0.025 0.000 0.992 25 D CA 0.889 54.899 54.000 0.016 0.000 0.833 25 D CB -0.189 40.618 40.800 0.012 0.000 0.954 25 D HN 0.040 nan 8.370 nan 0.000 0.455 26 L N 0.994 122.233 121.223 0.027 0.000 2.046 26 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 26 L C 2.172 179.079 176.870 0.060 0.000 1.077 26 L CA 1.622 56.481 54.840 0.032 0.000 0.747 26 L CB -0.199 41.867 42.059 0.013 0.000 0.896 26 L HN -0.121 nan 8.230 nan 0.000 0.432 27 R N -0.620 119.918 120.500 0.063 0.000 2.092 27 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 27 R C 1.841 178.210 176.300 0.115 0.000 1.119 27 R CA 1.338 57.505 56.100 0.111 0.000 0.970 27 R CB -0.454 29.895 30.300 0.082 0.000 0.864 27 R HN 0.408 nan 8.270 nan 0.000 0.440 28 D N 0.702 121.135 120.400 0.056 0.000 2.117 28 D HA -0.099 4.540 4.640 -0.001 0.000 0.198 28 D C 1.818 178.119 176.300 0.003 0.000 0.982 28 D CA 1.472 55.483 54.000 0.019 0.000 0.828 28 D CB -0.226 40.575 40.800 0.002 0.000 0.967 28 D HN 0.217 nan 8.370 nan 0.000 0.464 29 A N 0.346 123.183 122.820 0.027 0.000 1.902 29 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 29 A C 2.055 179.681 177.584 0.071 0.000 1.181 29 A CA 0.951 52.998 52.037 0.017 0.000 0.623 29 A CB -0.925 18.103 19.000 0.048 0.000 0.818 29 A HN 0.274 nan 8.150 nan 0.000 0.443 30 F N 2.112 122.051 119.950 -0.019 0.000 2.234 30 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 30 F C 2.589 178.401 175.800 0.019 0.000 1.087 30 F CA 1.576 59.580 58.000 0.007 0.000 1.340 30 F CB -0.505 38.492 39.000 -0.003 0.000 1.031 30 F HN 0.310 nan 8.300 nan 0.000 0.500 31 S N 0.584 116.181 115.700 -0.171 0.000 2.419 31 S HA -0.245 4.224 4.470 -0.001 0.000 0.235 31 S C 2.080 176.523 174.600 -0.262 0.000 1.019 31 S CA 1.139 59.179 58.200 -0.267 0.000 0.982 31 S CB -0.832 62.306 63.200 -0.103 0.000 0.789 31 S HN 0.565 nan 8.310 nan 0.000 0.490 32 R N 0.660 121.022 120.500 -0.230 0.000 2.280 32 R HA 0.059 4.398 4.340 -0.001 0.000 0.207 32 R C 1.716 177.932 176.300 -0.141 0.000 1.043 32 R CA 1.254 57.197 56.100 -0.262 0.000 1.006 32 R CB -0.235 29.733 30.300 -0.553 0.000 0.885 32 R HN 0.646 nan 8.270 nan 0.000 0.467 33 V N -3.585 116.250 119.914 -0.132 0.000 3.398 33 V HA 0.178 4.297 4.120 -0.001 0.000 0.298 33 V C 1.665 177.769 176.094 0.016 0.000 1.496 33 V CA -0.204 62.119 62.300 0.038 0.000 1.044 33 V CB 0.417 32.417 31.823 0.295 0.000 0.880 33 V HN -0.023 nan 8.190 nan 0.000 0.443 34 K N 1.378 121.549 120.400 -0.383 0.000 2.026 34 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 34 K C 1.980 178.548 176.600 -0.054 0.000 1.048 34 K CA 2.354 58.387 56.287 -0.423 0.000 0.929 34 K CB -0.350 31.753 32.500 -0.663 0.000 0.713 34 K HN 0.578 nan 8.250 nan 0.000 0.439 35 T N 1.001 115.530 114.554 -0.043 0.000 2.708 35 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 35 T C 1.430 176.138 174.700 0.013 0.000 1.037 35 T CA 1.460 63.560 62.100 0.000 0.000 1.146 35 T CB -0.450 68.416 68.868 -0.003 0.000 0.865 35 T HN 0.314 nan 8.240 nan 0.000 0.435 36 F N 1.416 121.287 119.950 -0.132 0.000 2.065 36 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 36 F C 1.699 177.340 175.800 -0.265 0.000 1.112 36 F CA 1.494 59.339 58.000 -0.258 0.000 1.212 36 F CB -0.517 38.231 39.000 -0.420 0.000 0.975 36 F HN 0.109 nan 8.300 nan 0.000 0.476 37 F N 0.407 120.440 119.950 0.138 0.000 2.325 37 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 37 F C 2.514 178.318 175.800 0.007 0.000 1.090 37 F CA 1.259 59.300 58.000 0.069 0.000 1.392 37 F CB -1.000 38.138 39.000 0.229 0.000 1.053 37 F HN 0.050 nan 8.300 nan 0.000 0.521 38 Q N -0.451 119.439 119.800 0.150 0.000 2.167 38 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 38 Q C 2.219 178.222 176.000 0.005 0.000 0.970 38 Q CA 1.217 57.074 55.803 0.090 0.000 0.855 38 Q CB -0.131 28.644 28.738 0.062 0.000 0.911 38 Q HN 0.449 nan 8.270 nan 0.000 0.438 39 M N -0.011 119.545 119.600 -0.074 0.000 2.200 39 M HA -0.123 4.356 4.480 -0.001 0.000 0.265 39 M C 1.865 178.071 176.300 -0.155 0.000 1.066 39 M CA 1.035 56.263 55.300 -0.119 0.000 1.127 39 M CB -0.121 32.381 32.600 -0.164 0.000 1.379 39 M HN -0.028 nan 8.290 nan 0.000 0.420 40 K N 0.530 120.781 120.400 -0.248 0.000 2.097 40 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 40 K C 0.337 176.906 176.600 -0.052 0.000 1.049 40 K CA 0.884 57.051 56.287 -0.200 0.000 0.933 40 K CB -0.707 31.640 32.500 -0.256 0.000 0.717 40 K HN 0.264 nan 8.250 nan 0.000 0.442 41 D N 1.856 122.261 120.400 0.010 0.000 2.339 41 D HA -0.045 4.594 4.640 -0.001 0.000 0.256 41 D C 0.729 177.040 176.300 0.018 0.000 1.214 41 D CA 0.078 54.103 54.000 0.043 0.000 0.877 41 D CB 0.676 41.527 40.800 0.085 0.000 1.111 41 D HN 0.100 nan 8.370 nan 0.000 0.478 42 Q N 4.205 124.013 119.800 0.012 0.000 2.188 42 Q HA 0.141 4.481 4.340 -0.001 0.000 0.212 42 Q C -0.605 175.402 176.000 0.011 0.000 0.846 42 Q CA -0.223 55.583 55.803 0.005 0.000 0.989 42 Q CB 0.052 28.788 28.738 -0.004 0.000 1.114 42 Q HN 0.438 nan 8.270 nan 0.000 0.488 43 L N 1.564 122.798 121.223 0.019 0.000 2.334 43 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 43 L C 0.305 177.187 176.870 0.021 0.000 1.020 43 L CA -0.672 54.179 54.840 0.018 0.000 0.812 43 L CB 1.433 43.504 42.059 0.020 0.000 1.264 43 L HN 0.037 nan 8.230 nan 0.000 0.439 44 D N -1.135 119.275 120.400 0.016 0.000 2.369 44 D HA -0.009 4.631 4.640 -0.001 0.000 0.211 44 D C 0.193 176.502 176.300 0.015 0.000 1.077 44 D CA -0.284 53.726 54.000 0.016 0.000 0.842 44 D CB -0.311 40.496 40.800 0.012 0.000 0.947 44 D HN 0.620 nan 8.370 nan 0.000 0.509 45 N N 0.079 118.787 118.700 0.014 0.000 2.467 45 N HA 0.253 4.992 4.740 -0.001 0.000 0.262 45 N C -0.574 174.944 175.510 0.013 0.000 1.234 45 N CA -0.943 52.113 53.050 0.011 0.000 0.952 45 N CB 1.023 39.515 38.487 0.008 0.000 1.158 45 N HN 0.008 nan 8.380 nan 0.000 0.463 46 L N 1.353 122.580 121.223 0.006 0.000 2.276 46 L HA 0.278 4.618 4.340 -0.001 0.000 0.286 46 L C 0.318 177.188 176.870 -0.000 0.000 1.061 46 L CA -0.385 54.458 54.840 0.004 0.000 0.807 46 L CB 1.046 43.102 42.059 -0.004 0.000 1.177 46 L HN 0.822 nan 8.230 nan 0.000 0.429 47 L N 5.079 126.306 121.223 0.006 0.000 2.189 47 L HA 0.248 4.588 4.340 -0.001 0.000 0.199 47 L C 0.704 177.563 176.870 -0.019 0.000 1.074 47 L CA 1.108 55.948 54.840 0.000 0.000 0.783 47 L CB -0.092 41.981 42.059 0.023 0.000 0.955 47 L HN 0.551 nan 8.230 nan 0.000 0.460 48 L N 2.919 124.134 121.223 -0.014 0.000 2.384 48 L HA 0.130 4.470 4.340 -0.001 0.000 0.258 48 L C 0.051 176.880 176.870 -0.067 0.000 1.266 48 L CA -0.393 54.422 54.840 -0.043 0.000 1.162 48 L CB -0.605 41.439 42.059 -0.025 0.000 1.375 48 L HN 0.116 nan 8.230 nan 0.000 0.420 49 K N 1.204 121.563 120.400 -0.068 0.000 2.286 49 K HA -0.031 4.289 4.320 -0.001 0.000 0.256 49 K C 1.157 177.705 176.600 -0.087 0.000 0.999 49 K CA -0.112 56.136 56.287 -0.065 0.000 0.908 49 K CB 0.889 33.356 32.500 -0.055 0.000 0.981 49 K HN 0.281 nan 8.250 nan 0.000 0.500 50 E N 1.149 121.306 120.200 -0.071 0.000 2.338 50 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 50 E C 1.316 177.868 176.600 -0.080 0.000 1.007 50 E CA 0.850 57.203 56.400 -0.079 0.000 0.849 50 E CB 0.265 29.933 29.700 -0.054 0.000 0.774 50 E HN 0.595 nan 8.360 nan 0.000 0.506 51 S N 0.350 116.009 115.700 -0.068 0.000 2.419 51 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 51 S C 2.030 176.583 174.600 -0.079 0.000 1.016 51 S CA 0.721 58.888 58.200 -0.056 0.000 0.974 51 S CB -0.329 62.846 63.200 -0.042 0.000 0.786 51 S HN 0.200 nan 8.310 nan 0.000 0.492 52 L N 1.024 122.169 121.223 -0.130 0.000 2.017 52 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 52 L C 2.296 178.968 176.870 -0.329 0.000 1.073 52 L CA 1.501 56.214 54.840 -0.213 0.000 0.745 52 L CB -0.959 40.932 42.059 -0.279 0.000 0.894 52 L HN 0.403 nan 8.230 nan 0.000 0.432 53 L N -0.261 120.775 121.223 -0.311 0.000 2.012 53 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 53 L C 2.379 179.208 176.870 -0.067 0.000 1.073 53 L CA 1.905 56.599 54.840 -0.244 0.000 0.748 53 L CB -0.795 41.165 42.059 -0.166 0.000 0.891 53 L HN 0.409 nan 8.230 nan 0.000 0.431 54 E N -0.611 119.563 120.200 -0.044 0.000 2.085 54 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 54 E C 1.821 178.442 176.600 0.034 0.000 0.994 54 E CA 1.490 57.892 56.400 0.003 0.000 0.801 54 E CB -0.207 29.491 29.700 -0.004 0.000 0.743 54 E HN 0.555 nan 8.360 nan 0.000 0.453 55 D N -0.161 120.261 120.400 0.038 0.000 2.178 55 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 55 D C 1.482 177.879 176.300 0.161 0.000 0.974 55 D CA 0.684 54.720 54.000 0.061 0.000 0.841 55 D CB -0.156 40.680 40.800 0.061 0.000 0.953 55 D HN 0.071 nan 8.370 nan 0.000 0.478 56 F N 0.983 120.898 119.950 -0.058 0.000 2.269 56 F HA -0.027 4.500 4.527 -0.001 0.000 0.301 56 F C 2.031 177.803 175.800 -0.048 0.000 1.082 56 F CA 0.918 58.888 58.000 -0.051 0.000 1.360 56 F CB -0.216 38.763 39.000 -0.034 0.000 1.041 56 F HN -0.056 nan 8.300 nan 0.000 0.512 57 K N -0.858 119.634 120.400 0.152 0.000 2.393 57 K HA 0.182 4.502 4.320 -0.001 0.000 0.193 57 K C 1.393 178.020 176.600 0.044 0.000 1.026 57 K CA 0.287 56.619 56.287 0.074 0.000 1.064 57 K CB 0.038 32.573 32.500 0.059 0.000 0.833 57 K HN 0.224 nan 8.250 nan 0.000 0.521 58 G N -0.120 108.700 108.800 0.035 0.000 2.606 58 G HA2 0.022 3.982 3.960 -0.001 0.000 0.262 58 G HA3 0.022 3.982 3.960 -0.001 0.000 0.262 58 G C 0.484 175.392 174.900 0.013 0.000 1.394 58 G CA -0.353 44.778 45.100 0.052 0.000 1.044 58 G HN 0.236 nan 8.290 nan 0.000 0.553 59 Y N -1.187 119.118 120.300 0.008 0.000 2.333 59 Y HA 0.151 4.701 4.550 -0.001 0.000 0.290 59 Y C 1.698 177.600 175.900 0.003 0.000 1.144 59 Y CA 0.953 59.055 58.100 0.002 0.000 1.228 59 Y CB -0.240 38.223 38.460 0.004 0.000 0.985 59 Y HN 0.064 nan 8.280 nan 0.000 0.542 60 L N 0.980 121.732 121.223 -0.785 0.000 2.685 60 L HA 0.314 4.653 4.340 -0.001 0.000 0.233 60 L C 2.180 178.900 176.870 -0.251 0.000 1.173 60 L CA 0.313 54.839 54.840 -0.524 0.000 0.961 60 L CB -0.277 41.419 42.059 -0.604 0.000 1.217 60 L HN 0.501 nan 8.230 nan 0.000 0.478 61 G N -0.269 108.421 108.800 -0.183 0.000 2.421 61 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 61 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 61 G C 1.708 176.459 174.900 -0.249 0.000 1.171 61 G CA 0.930 45.937 45.100 -0.157 0.000 0.775 61 G HN 0.467 nan 8.290 nan 0.000 0.543 62 c N 0.341 118.833 118.600 -0.181 0.000 2.413 62 c HA -0.098 4.472 4.570 -0.001 0.000 0.277 62 c C 2.985 176.975 174.090 -0.167 0.000 1.228 62 c CA 1.826 58.056 56.329 -0.165 0.000 1.731 62 c CB -1.040 41.417 42.510 -0.088 0.000 2.042 62 c HN 0.582 nan 8.230 nan 0.000 0.468 63 Q N 0.314 120.036 119.800 -0.129 0.000 2.124 63 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 63 Q C 2.479 178.418 176.000 -0.101 0.000 0.977 63 Q CA 1.969 57.715 55.803 -0.096 0.000 0.850 63 Q CB -0.329 28.364 28.738 -0.075 0.000 0.901 63 Q HN 0.808 nan 8.270 nan 0.000 0.429 64 A N 0.656 123.400 122.820 -0.127 0.000 1.898 64 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 64 A C 2.037 179.525 177.584 -0.160 0.000 1.181 64 A CA 1.162 53.175 52.037 -0.041 0.000 0.620 64 A CB -0.620 18.444 19.000 0.107 0.000 0.819 64 A HN 0.373 nan 8.150 nan 0.000 0.442 65 L N -0.135 120.725 121.223 -0.605 0.000 2.046 65 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 65 L C 2.509 179.259 176.870 -0.200 0.000 1.077 65 L CA 2.708 57.128 54.840 -0.699 0.000 0.747 65 L CB -0.845 40.690 42.059 -0.874 0.000 0.896 65 L HN 0.329 nan 8.230 nan 0.000 0.432 66 S N -0.819 114.799 115.700 -0.137 0.000 2.359 66 S HA -0.287 4.182 4.470 -0.001 0.000 0.224 66 S C 2.100 176.710 174.600 0.016 0.000 1.035 66 S CA 1.652 59.826 58.200 -0.043 0.000 1.018 66 S CB -0.471 62.701 63.200 -0.046 0.000 0.876 66 S HN 0.680 nan 8.310 nan 0.000 0.448 67 E N -0.552 119.659 120.200 0.018 0.000 2.150 67 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 67 E C 1.981 178.666 176.600 0.142 0.000 0.985 67 E CA 1.030 57.469 56.400 0.064 0.000 0.814 67 E CB -0.057 29.663 29.700 0.033 0.000 0.752 67 E HN 0.446 nan 8.360 nan 0.000 0.466 68 M N 0.148 119.855 119.600 0.178 0.000 2.254 68 M HA -0.037 4.443 4.480 -0.001 0.000 0.265 68 M C 2.163 178.692 176.300 0.382 0.000 1.066 68 M CA 0.928 56.424 55.300 0.326 0.000 1.123 68 M CB -0.409 32.440 32.600 0.415 0.000 1.388 68 M HN 0.221 nan 8.290 nan 0.000 0.425 69 I N -0.354 120.351 120.570 0.225 0.000 2.252 69 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 69 I C 2.639 178.865 176.117 0.181 0.000 1.102 69 I CA 1.135 62.542 61.300 0.179 0.000 1.385 69 I CB -0.387 37.664 38.000 0.084 0.000 1.064 69 I HN 0.397 nan 8.210 nan 0.000 0.414 70 Q N 0.563 120.456 119.800 0.155 0.000 2.079 70 Q HA -0.249 4.090 4.340 -0.001 0.000 0.200 70 Q C 2.283 178.376 176.000 0.155 0.000 0.974 70 Q CA 1.789 57.666 55.803 0.125 0.000 0.840 70 Q CB -0.122 28.676 28.738 0.100 0.000 0.898 70 Q HN 0.452 nan 8.270 nan 0.000 0.430 71 F N 0.199 120.183 119.950 0.056 0.000 2.069 71 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 71 F C 1.600 177.383 175.800 -0.028 0.000 1.113 71 F CA 1.656 59.654 58.000 -0.003 0.000 1.214 71 F CB -0.643 38.342 39.000 -0.025 0.000 0.978 71 F HN 0.096 nan 8.300 nan 0.000 0.474 72 Y N 0.364 120.594 120.300 -0.117 0.000 2.145 72 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 72 Y C 2.381 178.184 175.900 -0.161 0.000 1.145 72 Y CA 1.944 59.916 58.100 -0.213 0.000 1.148 72 Y CB -0.591 37.834 38.460 -0.058 0.000 0.981 72 Y HN 0.060 nan 8.280 nan 0.000 0.507 73 L N -0.718 120.553 121.223 0.080 0.000 2.141 73 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 73 L C 1.912 178.773 176.870 -0.016 0.000 1.094 73 L CA 1.497 56.358 54.840 0.035 0.000 0.763 73 L CB -0.283 41.803 42.059 0.046 0.000 0.908 73 L HN 0.263 nan 8.230 nan 0.000 0.437 74 E N -0.738 119.436 120.200 -0.044 0.000 2.290 74 E HA -0.042 4.307 4.350 -0.001 0.000 0.197 74 E C 1.516 178.050 176.600 -0.110 0.000 0.948 74 E CA 0.339 56.708 56.400 -0.053 0.000 0.895 74 E CB 0.415 30.108 29.700 -0.013 0.000 0.865 74 E HN 0.471 nan 8.360 nan 0.000 0.486 75 E N -0.152 119.905 120.200 -0.238 0.000 2.465 75 E HA 0.052 4.401 4.350 -0.001 0.000 0.209 75 E C 1.530 177.883 176.600 -0.412 0.000 0.951 75 E CA 0.126 56.348 56.400 -0.297 0.000 0.997 75 E CB 1.171 30.648 29.700 -0.372 0.000 1.025 75 E HN -0.017 nan 8.360 nan 0.000 0.500 76 V N 0.691 120.299 119.914 -0.510 0.000 2.721 76 V HA -0.051 4.069 4.120 -0.001 0.000 0.236 76 V C 2.109 178.093 176.094 -0.183 0.000 1.116 76 V CA 0.814 62.859 62.300 -0.425 0.000 1.148 76 V CB -0.187 31.223 31.823 -0.688 0.000 0.886 76 V HN 0.158 nan 8.190 nan 0.000 0.490 77 M N 0.440 119.980 119.600 -0.100 0.000 2.108 77 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 77 M C -0.315 175.982 176.300 -0.004 0.000 1.066 77 M CA 2.277 57.567 55.300 -0.017 0.000 1.107 77 M CB -1.523 31.094 32.600 0.027 0.000 1.356 77 M HN 0.287 nan 8.290 nan 0.000 0.406 78 P HA -0.145 nan 4.420 nan 0.000 0.216 78 P C 1.136 178.440 177.300 0.007 0.000 1.150 78 P CA 1.315 64.411 63.100 -0.006 0.000 0.837 78 P CB -0.032 31.657 31.700 -0.019 0.000 0.786 79 Q N -1.190 118.610 119.800 0.001 0.000 2.250 79 Q HA 0.100 4.439 4.340 -0.001 0.000 0.200 79 Q C 2.213 178.266 176.000 0.088 0.000 0.941 79 Q CA 0.999 56.822 55.803 0.033 0.000 0.872 79 Q CB -0.542 28.206 28.738 0.016 0.000 0.965 79 Q HN 0.118 nan 8.270 nan 0.000 0.480 80 A N 1.828 124.701 122.820 0.089 0.000 1.933 80 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 80 A C 1.937 179.675 177.584 0.258 0.000 1.175 80 A CA 1.689 53.864 52.037 0.230 0.000 0.628 80 A CB -0.567 18.490 19.000 0.095 0.000 0.814 80 A HN 0.552 nan 8.150 nan 0.000 0.444 81 E N -0.352 119.930 120.200 0.138 0.000 2.204 81 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 81 E C 0.774 177.405 176.600 0.051 0.000 0.990 81 E CA 1.299 57.754 56.400 0.090 0.000 0.821 81 E CB -0.362 29.370 29.700 0.054 0.000 0.750 81 E HN 0.478 nan 8.360 nan 0.000 0.477 82 N N 0.264 119.001 118.700 0.062 0.000 2.322 82 N HA 0.001 4.740 4.740 -0.001 0.000 0.194 82 N C 0.952 176.496 175.510 0.057 0.000 1.126 82 N CA 0.185 53.259 53.050 0.041 0.000 0.845 82 N CB 0.497 39.006 38.487 0.036 0.000 0.976 82 N HN 0.201 nan 8.380 nan 0.000 0.475 83 Q N 0.285 120.142 119.800 0.095 0.000 2.311 83 Q HA 0.064 4.404 4.340 -0.001 0.000 0.203 83 Q C 0.125 176.162 176.000 0.061 0.000 0.954 83 Q CA 0.963 56.854 55.803 0.147 0.000 0.885 83 Q CB 0.386 29.318 28.738 0.323 0.000 0.963 83 Q HN 0.378 nan 8.270 nan 0.000 0.471 84 D N -1.847 118.497 120.400 -0.093 0.000 2.769 84 D HA 0.065 4.704 4.640 -0.001 0.000 0.219 84 D C -2.295 173.914 176.300 -0.152 0.000 1.245 84 D CA -1.395 52.521 54.000 -0.141 0.000 0.801 84 D CB 2.064 42.676 40.800 -0.313 0.000 1.598 84 D HN -0.227 nan 8.370 nan 0.000 0.485 85 P HA -0.002 nan 4.420 nan 0.000 0.223 85 P C 0.502 177.724 177.300 -0.130 0.000 1.151 85 P CA 0.785 63.830 63.100 -0.093 0.000 0.787 85 P CB 0.508 32.171 31.700 -0.062 0.000 0.788 86 D N -0.409 119.892 120.400 -0.164 0.000 2.339 86 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 86 D C 1.477 177.635 176.300 -0.237 0.000 1.050 86 D CA 0.440 54.331 54.000 -0.181 0.000 0.856 86 D CB 0.106 40.821 40.800 -0.141 0.000 0.922 86 D HN 0.319 nan 8.370 nan 0.000 0.518 87 I N -2.061 118.333 120.570 -0.295 0.000 3.968 87 I HA 0.173 4.342 4.170 -0.001 0.000 0.328 87 I C 1.830 177.863 176.117 -0.140 0.000 1.290 87 I CA -0.142 60.994 61.300 -0.272 0.000 1.163 87 I CB -0.094 37.613 38.000 -0.488 0.000 1.024 87 I HN -0.286 nan 8.210 nan 0.000 0.413 88 K N 2.191 122.514 120.400 -0.128 0.000 2.057 88 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 88 K C 2.178 178.751 176.600 -0.045 0.000 1.049 88 K CA 1.655 57.907 56.287 -0.058 0.000 0.931 88 K CB -0.161 32.306 32.500 -0.056 0.000 0.714 88 K HN 0.421 nan 8.250 nan 0.000 0.440 89 A N 0.550 123.304 122.820 -0.111 0.000 1.902 89 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 89 A C 1.747 179.339 177.584 0.013 0.000 1.181 89 A CA 1.598 53.583 52.037 -0.088 0.000 0.623 89 A CB -0.875 18.023 19.000 -0.169 0.000 0.818 89 A HN 0.530 nan 8.150 nan 0.000 0.443 90 H N -1.411 117.658 119.070 -0.002 0.000 2.357 90 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 90 H C 2.082 177.443 175.328 0.054 0.000 1.082 90 H CA 1.014 57.074 56.048 0.019 0.000 1.342 90 H CB 0.090 29.854 29.762 0.004 0.000 1.389 90 H HN 0.297 nan 8.280 nan 0.000 0.511 91 V N 1.042 121.068 119.914 0.185 0.000 2.427 91 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 91 V C 1.554 177.712 176.094 0.106 0.000 1.051 91 V CA 1.866 64.261 62.300 0.160 0.000 1.048 91 V CB -0.371 31.549 31.823 0.162 0.000 0.666 91 V HN 0.510 nan 8.190 nan 0.000 0.456 92 N N -0.549 118.198 118.700 0.079 0.000 2.354 92 N HA -0.099 4.640 4.740 -0.001 0.000 0.179 92 N C 1.968 177.515 175.510 0.062 0.000 1.021 92 N CA 1.042 54.125 53.050 0.056 0.000 0.887 92 N CB -0.016 38.491 38.487 0.035 0.000 0.974 92 N HN 0.320 nan 8.380 nan 0.000 0.437 93 S N 1.132 116.883 115.700 0.085 0.000 2.368 93 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 93 S C 1.837 176.480 174.600 0.071 0.000 1.029 93 S CA 0.492 58.740 58.200 0.080 0.000 0.988 93 S CB -0.211 63.057 63.200 0.113 0.000 0.838 93 S HN 0.212 nan 8.310 nan 0.000 0.462 94 L N 2.280 123.556 121.223 0.089 0.000 2.043 94 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 94 L C 2.212 179.112 176.870 0.050 0.000 1.075 94 L CA 2.096 56.983 54.840 0.079 0.000 0.752 94 L CB -1.356 40.772 42.059 0.116 0.000 0.891 94 L HN 0.318 nan 8.230 nan 0.000 0.432 95 G N -1.333 107.496 108.800 0.050 0.000 2.422 95 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 95 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 95 G C 1.432 176.349 174.900 0.030 0.000 1.146 95 G CA 0.613 45.735 45.100 0.036 0.000 0.769 95 G HN 0.423 nan 8.290 nan 0.000 0.547 96 E N 1.062 121.281 120.200 0.033 0.000 2.072 96 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 96 E C 2.434 179.048 176.600 0.024 0.000 0.985 96 E CA 0.922 57.338 56.400 0.027 0.000 0.801 96 E CB -0.420 29.297 29.700 0.028 0.000 0.750 96 E HN 0.377 nan 8.360 nan 0.000 0.452 97 N N 0.756 119.472 118.700 0.027 0.000 2.166 97 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 97 N C 1.727 177.247 175.510 0.017 0.000 1.019 97 N CA 0.521 53.584 53.050 0.022 0.000 0.856 97 N CB -0.227 38.274 38.487 0.024 0.000 0.993 97 N HN 0.034 nan 8.380 nan 0.000 0.426 98 L N 1.246 122.476 121.223 0.011 0.000 2.046 98 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 98 L C 1.552 178.430 176.870 0.015 0.000 1.077 98 L CA 1.760 56.602 54.840 0.003 0.000 0.747 98 L CB -0.248 41.804 42.059 -0.013 0.000 0.896 98 L HN 0.037 nan 8.230 nan 0.000 0.432 99 K N -1.465 118.946 120.400 0.019 0.000 2.148 99 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 99 K C 1.865 178.475 176.600 0.018 0.000 1.050 99 K CA 1.590 57.889 56.287 0.019 0.000 0.942 99 K CB -0.237 32.274 32.500 0.019 0.000 0.724 99 K HN 0.367 nan 8.250 nan 0.000 0.446 100 T N 1.828 116.393 114.554 0.018 0.000 2.821 100 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 100 T C 1.702 176.417 174.700 0.025 0.000 1.046 100 T CA 0.807 62.918 62.100 0.018 0.000 1.139 100 T CB -0.101 68.778 68.868 0.018 0.000 0.871 100 T HN 0.089 nan 8.240 nan 0.000 0.454 101 L N 1.501 122.741 121.223 0.028 0.000 2.027 101 L HA 0.086 4.426 4.340 -0.001 0.000 0.206 101 L C 2.507 179.405 176.870 0.046 0.000 1.074 101 L CA 1.737 56.602 54.840 0.041 0.000 0.745 101 L CB -0.554 41.528 42.059 0.038 0.000 0.898 101 L HN 0.042 nan 8.230 nan 0.000 0.433 102 R N -0.802 119.719 120.500 0.034 0.000 2.096 102 R HA -0.232 4.107 4.340 -0.001 0.000 0.240 102 R C 2.288 178.603 176.300 0.026 0.000 1.139 102 R CA 2.247 58.365 56.100 0.030 0.000 0.952 102 R CB -0.540 29.773 30.300 0.022 0.000 0.854 102 R HN 0.421 nan 8.270 nan 0.000 0.436 103 L N 0.774 122.007 121.223 0.017 0.000 2.093 103 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 103 L C 2.533 179.398 176.870 -0.008 0.000 1.085 103 L CA 1.684 56.525 54.840 0.002 0.000 0.755 103 L CB -0.435 41.623 42.059 -0.001 0.000 0.904 103 L HN 0.111 nan 8.230 nan 0.000 0.435 104 R N -0.546 119.959 120.500 0.009 0.000 2.075 104 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 104 R C 2.110 178.404 176.300 -0.010 0.000 1.126 104 R CA 1.715 57.813 56.100 -0.003 0.000 0.963 104 R CB -0.625 29.710 30.300 0.060 0.000 0.858 104 R HN 0.397 nan 8.270 nan 0.000 0.435 105 L N 0.037 121.306 121.223 0.076 0.000 2.093 105 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 105 L C 2.789 179.713 176.870 0.089 0.000 1.085 105 L CA 1.593 56.526 54.840 0.155 0.000 0.755 105 L CB -0.559 41.616 42.059 0.193 0.000 0.904 105 L HN 0.266 nan 8.230 nan 0.000 0.435 106 R N 0.792 121.313 120.500 0.034 0.000 2.092 106 R HA -0.126 4.214 4.340 -0.001 0.000 0.231 106 R C 2.371 178.649 176.300 -0.037 0.000 1.119 106 R CA 1.296 57.403 56.100 0.011 0.000 0.970 106 R CB 0.010 30.310 30.300 -0.000 0.000 0.864 106 R HN 0.300 nan 8.270 nan 0.000 0.440 107 R N -0.899 119.550 120.500 -0.086 0.000 2.161 107 R HA 0.092 4.431 4.340 -0.001 0.000 0.213 107 R C 0.295 176.444 176.300 -0.252 0.000 1.055 107 R CA 0.433 56.447 56.100 -0.142 0.000 0.996 107 R CB 0.284 30.501 30.300 -0.139 0.000 0.901 107 R HN 0.124 nan 8.270 nan 0.000 0.456 108 c N 1.477 119.854 118.600 -0.372 0.000 2.251 108 c HA 0.296 4.865 4.570 -0.001 0.000 0.323 108 c C -0.036 173.785 174.090 -0.448 0.000 1.241 108 c CA -0.857 55.059 56.329 -0.690 0.000 1.601 108 c CB -0.255 41.296 42.510 -1.597 0.000 2.251 108 c HN 0.634 nan 8.230 nan 0.000 0.488 109 H N 2.373 121.295 119.070 -0.248 0.000 2.626 109 H HA -0.170 4.385 4.556 -0.001 0.000 0.317 109 H C 0.850 176.330 175.328 0.254 0.000 1.140 109 H CA 1.069 57.136 56.048 0.032 0.000 1.134 109 H CB -0.835 29.023 29.762 0.159 0.000 1.486 109 H HN 0.927 nan 8.280 nan 0.000 0.417 110 R N -2.385 118.228 120.500 0.189 0.000 3.641 110 R HA -0.222 4.118 4.340 -0.001 0.000 0.286 110 R C 0.577 177.064 176.300 0.310 0.000 1.153 110 R CA 0.954 57.176 56.100 0.204 0.000 0.775 110 R CB -1.972 28.420 30.300 0.152 0.000 1.215 110 R HN 0.166 nan 8.270 nan 0.000 0.474 111 F N -0.358 119.647 119.950 0.092 0.000 2.661 111 F HA 0.118 4.644 4.527 -0.001 0.000 0.298 111 F C 1.195 177.023 175.800 0.046 0.000 1.137 111 F CA 0.553 58.617 58.000 0.107 0.000 1.454 111 F CB 0.355 39.479 39.000 0.206 0.000 1.103 111 F HN 0.123 nan 8.300 nan 0.000 0.577 112 L N 1.350 122.671 121.223 0.163 0.000 2.527 112 L HA 0.344 4.684 4.340 -0.001 0.000 0.261 112 L C -1.744 175.149 176.870 0.038 0.000 1.534 112 L CA -1.029 53.850 54.840 0.064 0.000 0.757 112 L CB 0.564 42.657 42.059 0.058 0.000 0.999 112 L HN -0.307 nan 8.230 nan 0.000 0.517 113 P HA -0.171 nan 4.420 nan 0.000 0.218 113 P C 1.599 178.907 177.300 0.014 0.000 1.149 113 P CA 1.486 64.603 63.100 0.027 0.000 0.817 113 P CB -0.025 31.694 31.700 0.032 0.000 0.785 114 c N -0.829 117.773 118.600 0.002 0.000 2.430 114 c HA 0.070 4.639 4.570 -0.001 0.000 0.288 114 c C 2.065 176.154 174.090 -0.003 0.000 1.448 114 c CA 0.193 56.521 56.329 -0.003 0.000 1.784 114 c CB -1.994 40.504 42.510 -0.019 0.000 1.776 114 c HN 0.204 nan 8.230 nan 0.000 0.547 115 E N 0.637 120.837 120.200 -0.000 0.000 2.481 115 E HA 0.116 4.466 4.350 -0.001 0.000 0.198 115 E C -0.148 176.451 176.600 -0.001 0.000 1.027 115 E CA -0.231 56.169 56.400 -0.001 0.000 0.900 115 E CB 0.122 29.822 29.700 -0.000 0.000 0.993 115 E HN 0.774 nan 8.360 nan 0.000 0.482 116 N N 1.468 120.168 118.700 0.001 0.000 2.493 116 N HA 0.128 4.867 4.740 -0.001 0.000 0.275 116 N C -0.465 175.042 175.510 -0.005 0.000 1.186 116 N CA -0.166 52.881 53.050 -0.005 0.000 0.978 116 N CB 0.747 39.231 38.487 -0.004 0.000 1.184 116 N HN -0.195 nan 8.380 nan 0.000 0.487 117 K N 0.410 120.804 120.400 -0.010 0.000 2.259 117 K HA 0.275 4.594 4.320 -0.001 0.000 0.249 117 K C -0.692 175.900 176.600 -0.013 0.000 0.942 117 K CA -0.648 55.632 56.287 -0.011 0.000 0.816 117 K CB 1.924 34.416 32.500 -0.013 0.000 1.155 117 K HN 0.393 nan 8.250 nan 0.000 0.428 118 S N 1.381 117.073 115.700 -0.014 0.000 2.498 118 S HA 0.011 4.480 4.470 -0.001 0.000 0.281 118 S C 1.116 175.705 174.600 -0.018 0.000 1.265 118 S CA -0.036 58.154 58.200 -0.015 0.000 1.071 118 S CB 0.302 63.492 63.200 -0.017 0.000 0.894 118 S HN 0.623 nan 8.310 nan 0.000 0.491 119 K N 4.051 124.441 120.400 -0.018 0.000 2.103 119 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 119 K C 2.110 178.701 176.600 -0.015 0.000 1.052 119 K CA 1.142 57.419 56.287 -0.017 0.000 0.945 119 K CB -0.376 32.114 32.500 -0.018 0.000 0.722 119 K HN 0.779 nan 8.250 nan 0.000 0.443 120 A N 0.529 123.339 122.820 -0.017 0.000 1.972 120 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 120 A C 2.135 179.710 177.584 -0.016 0.000 1.169 120 A CA 1.294 53.322 52.037 -0.015 0.000 0.635 120 A CB -0.438 18.548 19.000 -0.022 0.000 0.810 120 A HN 0.146 nan 8.150 nan 0.000 0.446 121 V N 0.066 119.966 119.914 -0.023 0.000 2.358 121 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 121 V C 2.506 178.580 176.094 -0.032 0.000 1.047 121 V CA 2.235 64.513 62.300 -0.036 0.000 1.035 121 V CB -0.667 31.129 31.823 -0.044 0.000 0.658 121 V HN 0.812 nan 8.190 nan 0.000 0.452 122 E N -0.035 120.153 120.200 -0.021 0.000 2.077 122 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 122 E C 2.226 178.825 176.600 -0.001 0.000 0.989 122 E CA 1.619 58.012 56.400 -0.012 0.000 0.800 122 E CB -0.079 29.615 29.700 -0.010 0.000 0.746 122 E HN 0.701 nan 8.360 nan 0.000 0.452 123 Q N -0.074 119.726 119.800 -0.000 0.000 2.079 123 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 123 Q C 2.368 178.380 176.000 0.020 0.000 0.974 123 Q CA 1.598 57.407 55.803 0.010 0.000 0.840 123 Q CB 0.071 28.814 28.738 0.008 0.000 0.898 123 Q HN 0.196 nan 8.270 nan 0.000 0.430 124 V N 1.378 121.298 119.914 0.011 0.000 2.295 124 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 124 V C 2.019 178.135 176.094 0.037 0.000 1.049 124 V CA 1.854 64.163 62.300 0.016 0.000 1.024 124 V CB -0.395 31.413 31.823 -0.026 0.000 0.648 124 V HN 0.305 nan 8.190 nan 0.000 0.447 125 K N -0.187 120.218 120.400 0.008 0.000 2.147 125 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 125 K C 2.031 178.703 176.600 0.119 0.000 1.049 125 K CA 1.358 57.670 56.287 0.043 0.000 0.936 125 K CB -0.242 32.255 32.500 -0.005 0.000 0.722 125 K HN 0.405 nan 8.250 nan 0.000 0.446 126 N N 0.970 119.713 118.700 0.072 0.000 2.106 126 N HA -0.104 4.635 4.740 -0.001 0.000 0.188 126 N C 1.711 177.262 175.510 0.068 0.000 1.029 126 N CA 1.410 54.495 53.050 0.059 0.000 0.848 126 N CB -0.343 38.163 38.487 0.032 0.000 1.007 126 N HN 0.153 nan 8.380 nan 0.000 0.423 127 A N 0.363 123.227 122.820 0.073 0.000 1.902 127 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 127 A C 2.138 179.782 177.584 0.099 0.000 1.181 127 A CA 1.014 53.093 52.037 0.069 0.000 0.623 127 A CB -0.965 18.073 19.000 0.065 0.000 0.818 127 A HN 0.352 nan 8.150 nan 0.000 0.443 128 F N 1.539 121.477 119.950 -0.021 0.000 2.102 128 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 128 F C 2.057 177.839 175.800 -0.031 0.000 1.105 128 F CA 2.063 60.046 58.000 -0.028 0.000 1.239 128 F CB -0.287 38.691 39.000 -0.038 0.000 0.991 128 F HN 0.199 nan 8.300 nan 0.000 0.474 129 N N 1.094 119.799 118.700 0.007 0.000 2.084 129 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 129 N C 1.680 177.102 175.510 -0.147 0.000 1.030 129 N CA 1.758 54.730 53.050 -0.130 0.000 0.849 129 N CB -0.452 38.051 38.487 0.026 0.000 1.012 129 N HN 0.422 nan 8.380 nan 0.000 0.423 130 K N 0.782 121.139 120.400 -0.071 0.000 2.280 130 K HA 0.004 4.324 4.320 -0.001 0.000 0.202 130 K C 1.754 178.297 176.600 -0.096 0.000 1.047 130 K CA 0.538 56.784 56.287 -0.068 0.000 0.942 130 K CB -0.050 32.432 32.500 -0.029 0.000 0.739 130 K HN 0.176 nan 8.250 nan 0.000 0.457 131 L N 1.060 122.202 121.223 -0.135 0.000 2.554 131 L HA -0.060 4.279 4.340 -0.001 0.000 0.226 131 L C 0.705 177.463 176.870 -0.186 0.000 1.137 131 L CA 0.174 54.938 54.840 -0.127 0.000 0.863 131 L CB -0.513 41.478 42.059 -0.113 0.000 0.985 131 L HN 0.290 nan 8.230 nan 0.000 0.451 132 Q N 0.049 119.687 119.800 -0.270 0.000 1.932 132 Q HA -0.355 3.985 4.340 -0.001 0.000 0.407 132 Q C 1.480 177.281 176.000 -0.331 0.000 0.787 132 Q CA 1.820 57.452 55.803 -0.285 0.000 0.852 132 Q CB -1.149 27.489 28.738 -0.165 0.000 3.472 132 Q HN 0.468 nan 8.270 nan 0.000 0.793 133 E N 1.707 121.756 120.200 -0.251 0.000 2.130 133 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 133 E C 1.499 177.819 176.600 -0.466 0.000 0.998 133 E CA 2.242 58.442 56.400 -0.333 0.000 0.806 133 E CB -0.348 29.217 29.700 -0.226 0.000 0.738 133 E HN 0.535 nan 8.360 nan 0.000 0.459 134 K N 0.494 120.777 120.400 -0.196 0.000 2.280 134 K HA -0.010 4.309 4.320 -0.001 0.000 0.202 134 K C 2.213 178.766 176.600 -0.079 0.000 1.047 134 K CA 0.953 57.233 56.287 -0.012 0.000 0.942 134 K CB -0.308 32.225 32.500 0.055 0.000 0.739 134 K HN 0.348 nan 8.250 nan 0.000 0.457 135 G N 1.669 110.323 108.800 -0.244 0.000 2.408 135 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 135 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 135 G C 1.418 176.331 174.900 0.022 0.000 1.150 135 G CA 0.324 45.296 45.100 -0.214 0.000 0.776 135 G HN 0.043 nan 8.290 nan 0.000 0.542 136 I N 0.479 120.960 120.570 -0.149 0.000 2.127 136 I HA -0.155 4.014 4.170 -0.001 0.000 0.241 136 I C 2.562 178.711 176.117 0.054 0.000 1.075 136 I CA 0.999 62.286 61.300 -0.022 0.000 1.334 136 I CB -1.421 36.440 38.000 -0.231 0.000 1.040 136 I HN 0.169 nan 8.210 nan 0.000 0.405 137 Y N 1.065 121.404 120.300 0.065 0.000 2.224 137 Y HA -0.197 4.352 4.550 -0.001 0.000 0.289 137 Y C 2.665 178.605 175.900 0.066 0.000 1.146 137 Y CA 1.231 59.363 58.100 0.053 0.000 1.182 137 Y CB -0.979 37.497 38.460 0.027 0.000 0.983 137 Y HN 0.198 nan 8.280 nan 0.000 0.524 138 K N 0.104 120.648 120.400 0.240 0.000 2.062 138 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 138 K C 2.314 179.005 176.600 0.152 0.000 1.051 138 K CA 0.942 57.328 56.287 0.165 0.000 0.941 138 K CB -0.228 32.351 32.500 0.132 0.000 0.719 138 K HN 0.189 nan 8.250 nan 0.000 0.440 139 A N 0.932 123.860 122.820 0.179 0.000 1.933 139 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 139 A C 2.069 179.747 177.584 0.157 0.000 1.175 139 A CA 1.332 53.446 52.037 0.129 0.000 0.628 139 A CB -0.345 18.719 19.000 0.107 0.000 0.814 139 A HN 0.268 nan 8.150 nan 0.000 0.444 140 M N -0.982 118.727 119.600 0.181 0.000 2.193 140 M HA -0.028 4.451 4.480 -0.001 0.000 0.265 140 M C 2.395 178.803 176.300 0.180 0.000 1.071 140 M CA 1.585 56.999 55.300 0.190 0.000 1.140 140 M CB -1.376 31.311 32.600 0.146 0.000 1.369 140 M HN 0.461 nan 8.290 nan 0.000 0.423 141 S N 0.353 116.141 115.700 0.147 0.000 2.419 141 S HA -0.106 4.364 4.470 -0.001 0.000 0.233 141 S C 1.370 176.035 174.600 0.109 0.000 1.016 141 S CA 1.019 59.287 58.200 0.113 0.000 0.974 141 S CB -0.087 63.166 63.200 0.088 0.000 0.786 141 S HN 0.474 nan 8.310 nan 0.000 0.492 142 E N -0.432 119.833 120.200 0.107 0.000 2.419 142 E HA 0.096 4.445 4.350 -0.001 0.000 0.190 142 E C 0.699 177.346 176.600 0.077 0.000 1.040 142 E CA -0.323 56.111 56.400 0.057 0.000 0.900 142 E CB -0.017 29.695 29.700 0.020 0.000 1.054 142 E HN 0.565 nan 8.360 nan 0.000 0.462 143 F N 2.990 122.964 119.950 0.040 0.000 2.161 143 F HA -0.227 4.299 4.527 -0.001 0.000 0.300 143 F C 1.818 177.661 175.800 0.071 0.000 1.089 143 F CA 1.998 60.054 58.000 0.094 0.000 1.282 143 F CB 0.179 39.235 39.000 0.094 0.000 1.010 143 F HN 0.103 nan 8.300 nan 0.000 0.485 144 D N 0.068 120.565 120.400 0.162 0.000 2.178 144 D HA -0.230 4.410 4.640 -0.001 0.000 0.201 144 D C 2.137 178.383 176.300 -0.091 0.000 0.980 144 D CA 1.615 55.644 54.000 0.048 0.000 0.842 144 D CB -1.102 39.732 40.800 0.057 0.000 0.948 144 D HN 0.415 nan 8.370 nan 0.000 0.472 145 I N -0.571 119.914 120.570 -0.142 0.000 2.353 145 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 145 I C 2.111 177.929 176.117 -0.498 0.000 1.119 145 I CA 0.497 61.596 61.300 -0.335 0.000 1.417 145 I CB -0.256 37.538 38.000 -0.344 0.000 1.078 145 I HN -0.118 nan 8.210 nan 0.000 0.421 146 F N 2.106 121.732 119.950 -0.540 0.000 2.134 146 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 146 F C 2.210 177.767 175.800 -0.404 0.000 1.097 146 F CA 1.435 59.123 58.000 -0.521 0.000 1.264 146 F CB -0.489 38.110 39.000 -0.668 0.000 1.001 146 F HN -0.065 nan 8.300 nan 0.000 0.479 147 I N 0.279 120.566 120.570 -0.473 0.000 2.226 147 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 147 I C 2.029 178.025 176.117 -0.202 0.000 1.100 147 I CA 1.719 62.791 61.300 -0.380 0.000 1.374 147 I CB -0.742 37.154 38.000 -0.174 0.000 1.057 147 I HN 0.199 nan 8.210 nan 0.000 0.413 148 N N 0.047 118.658 118.700 -0.148 0.000 2.104 148 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 148 N C 1.860 177.438 175.510 0.113 0.000 1.024 148 N CA 1.190 54.220 53.050 -0.033 0.000 0.853 148 N CB -0.167 38.298 38.487 -0.037 0.000 1.008 148 N HN 0.242 nan 8.380 nan 0.000 0.424 149 Y N 1.372 121.649 120.300 -0.040 0.000 2.200 149 Y HA -0.043 4.506 4.550 -0.001 0.000 0.290 149 Y C 2.182 178.062 175.900 -0.034 0.000 1.137 149 Y CA 0.255 58.353 58.100 -0.003 0.000 1.163 149 Y CB -0.795 37.701 38.460 0.060 0.000 0.988 149 Y HN 0.077 nan 8.280 nan 0.000 0.518 150 I N 0.010 120.568 120.570 -0.020 0.000 2.226 150 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 150 I C 2.473 178.604 176.117 0.023 0.000 1.100 150 I CA 1.806 63.046 61.300 -0.099 0.000 1.374 150 I CB -0.393 37.398 38.000 -0.348 0.000 1.057 150 I HN 0.183 nan 8.210 nan 0.000 0.413 151 E N 1.342 121.543 120.200 0.001 0.000 2.110 151 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 151 E C 2.243 178.878 176.600 0.057 0.000 0.988 151 E CA 1.316 57.732 56.400 0.026 0.000 0.804 151 E CB -0.027 29.677 29.700 0.007 0.000 0.745 151 E HN 0.482 nan 8.360 nan 0.000 0.458 152 A N 0.252 123.123 122.820 0.084 0.000 1.902 152 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 152 A C 2.057 179.685 177.584 0.073 0.000 1.181 152 A CA 1.501 53.581 52.037 0.071 0.000 0.623 152 A CB -0.951 18.097 19.000 0.080 0.000 0.818 152 A HN 0.614 nan 8.150 nan 0.000 0.443 153 Y N 0.061 120.357 120.300 -0.007 0.000 2.181 153 Y HA -0.202 4.348 4.550 -0.001 0.000 0.288 153 Y C 2.280 178.170 175.900 -0.016 0.000 1.146 153 Y CA 2.245 60.337 58.100 -0.013 0.000 1.164 153 Y CB -0.315 38.139 38.460 -0.010 0.000 0.982 153 Y HN 0.283 nan 8.280 nan 0.000 0.515 154 M N -0.876 118.795 119.600 0.118 0.000 2.132 154 M HA -0.209 4.270 4.480 -0.001 0.000 0.263 154 M C 2.056 178.321 176.300 -0.060 0.000 1.065 154 M CA 2.124 57.436 55.300 0.019 0.000 1.122 154 M CB -0.477 32.168 32.600 0.074 0.000 1.365 154 M HN 0.151 nan 8.290 nan 0.000 0.411 155 T N 0.425 114.958 114.554 -0.034 0.000 2.788 155 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 155 T C 1.725 176.383 174.700 -0.069 0.000 1.044 155 T CA 1.135 63.211 62.100 -0.040 0.000 1.139 155 T CB -0.158 68.700 68.868 -0.017 0.000 0.867 155 T HN 0.369 nan 8.240 nan 0.000 0.454 156 M N 0.472 120.012 119.600 -0.099 0.000 2.279 156 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 156 M C 1.884 178.094 176.300 -0.150 0.000 1.062 156 M CA 1.546 56.773 55.300 -0.122 0.000 1.099 156 M CB -0.064 32.442 32.600 -0.156 0.000 1.394 156 M HN 0.235 nan 8.290 nan 0.000 0.426 157 K N -0.065 120.223 120.400 -0.186 0.000 2.202 157 K HA 0.073 4.392 4.320 -0.001 0.000 0.201 157 K C 1.677 178.218 176.600 -0.099 0.000 1.051 157 K CA 0.921 57.112 56.287 -0.160 0.000 0.977 157 K CB -0.150 32.237 32.500 -0.189 0.000 0.792 157 K HN 0.454 nan 8.250 nan 0.000 0.469 158 I N -0.947 119.575 120.570 -0.080 0.000 3.428 158 I HA 0.099 4.268 4.170 -0.001 0.000 0.286 158 I C -0.059 176.032 176.117 -0.044 0.000 1.287 158 I CA -0.010 61.258 61.300 -0.053 0.000 1.396 158 I CB 0.000 37.977 38.000 -0.038 0.000 1.062 158 I HN -0.111 nan 8.210 nan 0.000 0.471 159 R N 2.808 123.279 120.500 -0.048 0.000 2.532 159 R HA 0.425 4.765 4.340 -0.001 0.000 0.295 159 R C -0.117 176.159 176.300 -0.039 0.000 0.968 159 R CA -0.933 55.145 56.100 -0.037 0.000 0.916 159 R CB 0.465 30.747 30.300 -0.031 0.000 1.124 159 R HN 0.275 nan 8.270 nan 0.000 0.463 160 N N 0.000 118.681 118.700 -0.031 0.000 1.763 160 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 160 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 160 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667